期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 2, 期 6, 页码 1099-1111出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/a908622f
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We show how quasiharmonic lattice dynamics, Monte Carlo, molecular dynamics and ab initio techniques are increasingly able to provide valuable information concerning the behaviour of perfect and disordered polar solids over a broad range of temperatures and pressures. A wide range of examples includes (i) the thermodynamics of the pressure-induced phase transformation in MgF2 between the rutile and fluorite structures, (ii) the negative thermal expansion of ZrW2O8, (iii) surface and defect free energies as a function of temperature, (iv) solid solutions of oxides and silicates, (v) possible mechanisms for the B1-B2 phase transition in SrO, and (vi) MnO and NiO at high pressure. Particular attention is paid to the merits and limitations of the various methodologies and the advantages of using a combination of these techniques to obtain a broader understanding of particular problems.
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